CID 40122

2-phenyl-3-carbethoxy-4-dimethylaminomethyl-5-hydroxybenzofuran hydrochloride

Structural Information

Molecular Formula
C20H21NO4
SMILES
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)C3=CC=CC=C3
InChI
InChI=1S/C20H21NO4/c1-4-24-20(23)18-17-14(12-21(2)3)15(22)10-11-16(17)25-19(18)13-8-6-5-7-9-13/h5-11,22H,4,12H2,1-3H3
InChIKey
JXUHSUSCLWIKEW-UHFFFAOYSA-N
Compound name
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

5
Patents

339.14706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 179.8
[M+Na]+ 362.13628 193.4
[M+NH4]+ 357.18088 187.1
[M+K]+ 378.11022 189.0
[M-H]- 338.13978 185.4
[M+Na-2H]- 360.12173 186.0
[M]+ 339.14651 183.4
[M]- 339.14761 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe